1-hydroxy-3,5-dimethoxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
| Internal ID | b0ab66a7-0807-4e48-97c8-1710955679a9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 1-hydroxy-3,5-dimethoxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | COC1=C2C(=C(C=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)OC)O |
| SMILES (Isomeric) | COC1=C2C(=C(C=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C=C(C=C4O2)OC)O |
| InChI | InChI=1S/C21H22O11/c1-28-8-5-9(23)14-12(6-8)30-20-11(29-2)4-3-10(15(20)17(14)25)31-21-19(27)18(26)16(24)13(7-22)32-21/h3-6,13,16,18-19,21-24,26-27H,7H2,1-2H3/t13-,16-,18+,19-,21+/m1/s1 |
| InChI Key | GPSCQMXHPYXUEJ-AQZWWPQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O11 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-3,5-dimethoxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/934a0440-861c-11ee-af0c-f7f7c6572e02.jpg "2D Structure of 1-hydroxy-3,5-dimethoxy-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.82% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.26% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 87.61% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.97% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.35% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.32% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.38% | 97.36% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.26% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Citrus × aurantium |
| Citrus maxima |
| Citrus trifoliata |
| Micromeria graeca |
| Minthostachys spicata |
| Swertia speciosa |
| PubChem | 162974161 |
| LOTUS | LTS0131407 |
| wikiData | Q104391579 |